CID 163057399
(3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Structural Information
- Molecular Formula
- C41H58O4
- SMILES
- CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/COC
- InChI
- InChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-23,35-37,42-43H,24-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+,37-/m0/s1
- InChIKey
- XUHAFJJARJOCDZ-NOJRHLLDSA-N
- Compound name
- (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 615.44081 | 249.0 |
[M+Na]+ | 637.42275 | 248.2 |
[M-H]- | 613.42625 | 249.1 |
[M+NH4]+ | 632.46735 | 245.4 |
[M+K]+ | 653.39669 | 239.4 |
[M+H-H2O]+ | 597.43079 | 243.7 |
[M+HCOO]- | 659.43173 | 253.2 |
[M+CH3COO]- | 673.44738 | 265.4 |
[M+Na-2H]- | 635.40820 | 233.7 |
[M]+ | 614.43298 | 247.5 |
[M]- | 614.43408 | 247.5 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.